N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase编号: 208464
• 分子式: C28H23N3O5
• 平均质量: 481.49932
• 单一同位素质量: 481.16377085
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1cc2c(OCO2)cc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C28H23N3O5/c1-33-17-8-10-23(34-2)20(12-17)27-26-19(18-5-3-4-6-21(18)30-26)13-22(31-27)28(32)29-14-16-7-9-24-25(11-16)36-15-35-24/h3-13,30H,14-15H2,1-2H3,(H,29,32)
• InChIKey: VINWMBXBONCEOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

登记号

• PubChem SID: 164264374
• PubChem CID: 5577976

理论计算性质

• Acid pKa: 12.161275
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.398819
• LogD (pH = 7.4): 4.3988132
• Log P: 4.39882
• 摩尔折射率: 132.9885 cm^3
• 极化性: 54.902924 Å^3
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds